4-[4-[4-(4-bromophenyl)piperazin-1-yl]phenyl]-2-tert-butyl-1,2,4-triazol-3-one

C22H26BrN5O — CID 150404933

IUPAC4-[4-[4-(4-bromophenyl)piperazin-1-yl]phenyl]-2-tert-butyl-1,2,4-triazol-3-one
SMILESCC(C)(C)n1ncn(-c2ccc(N3CCN(c4ccc(Br)cc4)CC3)cc2)c1=O
InChIInChI=1S/C22H26BrN5O/c1-22(2,3)28-21(29)27(16-24-28)20-10-8-19(9-11-20)26-14-12-25(13-15-26)18-6-4-17(23)5-7-18/h4-11,16H,12-15H2,1-3H3
InChIKeyHENXOASHPPDNAA-UHFFFAOYSA-N
MW456.39 g/mol
LogP3.88
Rot. Bonds3

About 4-[4-[4-(4-bromophenyl)piperazin-1-yl]phenyl]-2-tert-butyl-1,2,4-triazol-3-one

4-[4-[4-(4-bromophenyl)piperazin-1-yl]phenyl]-2-tert-butyl-1,2,4-triazol-3-one (PubChem CID 150404933) has the molecular formula C22H26BrN5O and a molecular weight of 456.39 g/mol. Its IUPAC name is 4-[4-[4-(4-bromophenyl)piperazin-1-yl]phenyl]-2-tert-butyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-[4-[4-(4-bromophenyl)piperazin-1-yl]phenyl]-2-tert-butyl-1,2,4-triazol-3-one
PubChem CID150404933
Molecular FormulaC22H26BrN5O
Molecular Weight456.39 g/mol
Exact Mass455.13
IUPAC Name4-[4-[4-(4-bromophenyl)piperazin-1-yl]phenyl]-2-tert-butyl-1,2,4-triazol-3-one
SMILESCC(C)(C)n1ncn(-c2ccc(N3CCN(c4ccc(Br)cc4)CC3)cc2)c1=O
InChIInChI=1S/C22H26BrN5O/c1-22(2,3)28-21(29)27(16-24-28)20-10-8-19(9-11-20)26-14-12-25(13-15-26)18-6-4-17(23)5-7-18/h4-11,16H,12-15H2,1-3H3
InChIKeyHENXOASHPPDNAA-UHFFFAOYSA-N
XLogP3.88
TPSA46.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.39
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

4-[4-[4-(4-bromophenyl)piperazin-1-yl]phenyl]-2-(2-hydroxy-2-methylpropyl)-1,2,4-triazol-3-one
CID 137407513
4-[4-[4-(4-chlorophenyl)piperazin-1-yl]phenyl]-2-methyl-1,2,4-triazol-3-one
CID 58732894
tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;ethane
CID 156798550
2-[(2S,3R)-3-aminobutan-2-yl]-4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
CID 57002993
4-(4-bromophenyl)-2-(2-hydroxyethyl)-1,2,4-triazol-3-one
CID 59175776
4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-one
CID 15035599
1-[5-[4-(4-bromophenyl)piperazin-1-yl]-2-pyridinyl]-2,2-dimethylpropan-1-ol
CID 137407483
CID 159469413
CID 159469413
tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate
CID 158968618
2-[(2S)-3-amino-2-methylpropyl]-4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
CID 70156462
tert-butyl 4-[4-[5-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-4-yl]phenyl]piperazine-1-carboxylate
CID 22122375
methyl 2-[4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]butanoate
CID 18510491

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(4-bromophenyl)piperazin-1-yl]phenyl]-2-tert-butyl-1,2,4-triazol-3-one?
The IUPAC name of 4-[4-[4-(4-bromophenyl)piperazin-1-yl]phenyl]-2-tert-butyl-1,2,4-triazol-3-one (CID 150404933) is 4-[4-[4-(4-bromophenyl)piperazin-1-yl]phenyl]-2-tert-butyl-1,2,4-triazol-3-one.
What is the SMILES notation for 4-[4-[4-(4-bromophenyl)piperazin-1-yl]phenyl]-2-tert-butyl-1,2,4-triazol-3-one?
The canonical SMILES for 4-[4-[4-(4-bromophenyl)piperazin-1-yl]phenyl]-2-tert-butyl-1,2,4-triazol-3-one is CC(C)(C)n1ncn(-c2ccc(N3CCN(c4ccc(Br)cc4)CC3)cc2)c1=O.
What is the InChIKey of 4-[4-[4-(4-bromophenyl)piperazin-1-yl]phenyl]-2-tert-butyl-1,2,4-triazol-3-one?
The InChIKey is HENXOASHPPDNAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrN5O/c1-22(2,3)28-21(29)27(16-24-28)20-10-8-19(9-11-20)26-14-12-25(13-15-26)18-6-4-17(23)5-7-18/h4-11,16H,12-15H2,1-3H3.
What are the key properties of 4-[4-[4-(4-bromophenyl)piperazin-1-yl]phenyl]-2-tert-butyl-1,2,4-triazol-3-one?
4-[4-[4-(4-bromophenyl)piperazin-1-yl]phenyl]-2-tert-butyl-1,2,4-triazol-3-one has a molecular weight of 456.39 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(4-bromophenyl)piperazin-1-yl]phenyl]-2-tert-butyl-1,2,4-triazol-3-one is sourced from PubChem (CID 150404933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).